(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H34ClN3O4S — CID 98181309

IUPAC(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCc2ccc(Cl)cc2)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H34ClN3O4S/c1-40-23-9-5-8-22(18-23)34-28(36)25-24-14-16-31(39-24)26(25)30(38)35(17-15-19-10-12-20(32)13-11-19)27(31)29(37)33-21-6-3-2-4-7-21/h5,8-14,16,18,21,24-27H,2-4,6-7,15,17H2,1H3,(H,33,37)(H,34,36)/t24-,25+,26-,27+,31-/m0/s1
InChIKeyRCUIZHVUCSKQBY-MSFVGIISSA-N
MW580.15 g/mol
LogP4.84
Rot. Bonds8

About (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98181309) has the molecular formula C31H34ClN3O4S and a molecular weight of 580.15 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98181309
Molecular FormulaC31H34ClN3O4S
Molecular Weight580.15 g/mol
Exact Mass579.20
IUPAC Name(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCc2ccc(Cl)cc2)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H34ClN3O4S/c1-40-23-9-5-8-22(18-23)34-28(36)25-24-14-16-31(39-24)26(25)30(38)35(17-15-19-10-12-20(32)13-11-19)27(31)29(37)33-21-6-3-2-4-7-21/h5,8-14,16,18,21,24-27H,2-4,6-7,15,17H2,1H3,(H,33,37)(H,34,36)/t24-,25+,26-,27+,31-/m0/s1
InChIKeyRCUIZHVUCSKQBY-MSFVGIISSA-N
XLogP4.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.15
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049562
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421520
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100622780
3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3315508
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4196131
(5S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049572
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181408
3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504068
(1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749182
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181360
(1R,2S,5S,6S,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181395
(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99768355

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98181309) is (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCc2ccc(Cl)cc2)[C@@H]4C(=O)NC2CCCCC2)c1.
What is the InChIKey of (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is RCUIZHVUCSKQBY-MSFVGIISSA-N. The full InChI is InChI=1S/C31H34ClN3O4S/c1-40-23-9-5-8-22(18-23)34-28(36)25-24-14-16-31(39-24)26(25)30(38)35(17-15-19-10-12-20(32)13-11-19)27(31)29(37)33-21-6-3-2-4-7-21/h5,8-14,16,18,21,24-27H,2-4,6-7,15,17H2,1H3,(H,33,37)(H,34,36)/t24-,25+,26-,27+,31-/m0/s1.
What are the key properties of (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 580.15 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98181309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).